Localization of vacancies and mobility of lithium ions in Li₂ZrO₃ as obtained by ^6,7Li NMR

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• 作者：Ya. V. Baklanova ; I. Yu. Arapova ; A.L. Buzlukov ; A.P. Gerashenko ; S.V. Verkhovskii ; K.N. Mikhalev ; 孝.袗. Denisova ; I.R. Shein ; L.G. Maksimova
• 关键词：Lithium zirconate ; 6 ; 7Li NMR ; Ab initio EFG calculations ; Ion mobility
• 刊名：Journal of Solid State Chemistry
• 出版年：December, 2013
• 年：2013
• 卷：208
• 期：Complete
• 页码：43-49
• 全文大小：1280 K

文摘

The ^6,7Li NMR spectra and the ⁷Li spin-lattice relaxation rate were measured on polycrystalline samples of Li₂ZrO₃, synthesized at 1050 K and 1300 K. The ⁷Li NMR lines were attributed to corresponding structural positions of lithium Li1 and Li2 by comparing the EFG components with those obtained in the first-principles calculations of the charge density in Li₂ZrO₃. For both samples the line width of the central ⁷Li transition and the spin-lattice relaxation time decrease abruptly at the temperature increasing above ~500 K, whereas the EFG parameters are averaged (銆?em>谓_Q銆?42 (5) kHz) owing to thermally activated diffusion of lithium ions.